# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_222
_database_code_depnum_ccdc_archive 'CCDC 2128277'
loop_
_audit_author_name
_audit_author_address
'Ding Guanyu'
;Changchun University Of Science And Technology
China
;
_audit_update_record             
;
2021-12-13 deposited with the CCDC.	2022-06-15 downloaded from the CCDC.
;
_audit_creation_date             2021-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H16 N4 S'
_chemical_formula_sum            'C23 H16 N4 S'
_chemical_formula_weight         380.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.3157(7)
_cell_length_b                   15.2990(8)
_cell_length_c                   22.1575(14)
_cell_angle_alpha                90
_cell_angle_beta                 103.527(4)
_cell_angle_gamma                90
_cell_volume                     3729.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5177
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.660
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25130
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        63.812
_diffrn_reflns_theta_max         63.812
_diffrn_reflns_theta_min         3.543
_diffrn_ambient_temperature      294.99
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3685
_reflns_number_total             6124
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+1.9408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1349
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26),
 C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C39(H39), C40(H40),
  C43(H43), C13(H13), C16(H16), C18(H18), C24(H24), C25(H25), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C41(H41), C42(H42), C44(H44),
  C45(H45), C46(H46)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.41097(9) 0.35134(6) 0.79772(5) 0.0450(3) Uani 1 1 d . . . . .
N1 N 0.2480(3) 0.57254(17) 0.66937(13) 0.0383(8) Uani 1 1 d . . . . .
N3 N 0.3350(3) 0.41510(17) 0.74476(13) 0.0379(8) Uani 1 1 d . . . . .
N6 N 0.5226(3) 0.41429(17) 0.82944(13) 0.0385(8) Uani 1 1 d . . . . .
N7 N 0.8911(3) 0.5909(2) 0.96638(15) 0.0503(9) Uani 1 1 d . . . . .
C1 C 0.6843(3) 0.5734(2) 0.86702(16) 0.0322(8) Uani 1 1 d . . . . .
C2 C 0.5043(3) 0.4913(2) 0.79942(16) 0.0321(8) Uani 1 1 d . . . . .
C4 C 0.3589(3) 0.5685(2) 0.71397(16) 0.0330(9) Uani 1 1 d . . . . .
C6 C 0.5767(3) 0.5680(2) 0.81436(16) 0.0324(9) Uani 1 1 d . . . . .
C7 C 0.3955(3) 0.4918(2) 0.75004(16) 0.0315(8) Uani 1 1 d . . . . .
C10 C 0.1873(3) 0.6551(2) 0.65913(17) 0.0349(9) Uani 1 1 d . . . . .
C11 C 0.2152(4) 0.5063(2) 0.62319(17) 0.0392(9) Uani 1 1 d . . . . .
C15 C 0.4328(3) 0.6396(2) 0.72869(16) 0.0375(9) Uani 1 1 d . . . . .
H15 H 0.412957 0.690378 0.705491 0.045 Uiso 1 1 calc R . . . .
C17 C 0.1632(3) 0.7002(2) 0.70950(18) 0.0406(9) Uani 1 1 d . . . . .
H17 H 0.184738 0.676112 0.749085 0.049 Uiso 1 1 calc R . . . .
C20 C 0.1520(3) 0.6911(2) 0.60022(18) 0.0429(10) Uani 1 1 d . . . . .
H20 H 0.167587 0.661432 0.566255 0.051 Uiso 1 1 calc R . . . .
C21 C 0.5383(3) 0.6392(2) 0.77774(17) 0.0406(10) Uani 1 1 d . . . . .
H21 H 0.584048 0.690233 0.785534 0.049 Uiso 1 1 calc R . . . .
C22 C 0.7116(3) 0.6508(2) 0.89946(18) 0.0458(10) Uani 1 1 d . . . . .
H22 H 0.661316 0.699161 0.888937 0.055 Uiso 1 1 calc R . . . .
C23 C 0.7643(3) 0.5049(2) 0.88599(18) 0.0474(11) Uani 1 1 d . . . . .
H23 H 0.750731 0.451136 0.866026 0.057 Uiso 1 1 calc R . . . .
C26 C 0.3011(4) 0.4637(2) 0.59918(19) 0.0505(11) Uani 1 1 d . . . . .
H26 H 0.383321 0.475536 0.614511 0.061 Uiso 1 1 calc R . . . .
C27 C 0.0922(4) 0.4876(2) 0.60060(18) 0.0487(11) Uani 1 1 d . . . . .
H27 H 0.034191 0.515252 0.617459 0.058 Uiso 1 1 calc R . . . .
C28 C 0.8647(4) 0.5168(2) 0.9348(2) 0.0530(12) Uani 1 1 d . . . . .
H28 H 0.917200 0.469710 0.946165 0.064 Uiso 1 1 calc R . . . .
C29 C 0.1072(3) 0.7811(2) 0.7004(2) 0.0510(11) Uani 1 1 d . . . . .
H29 H 0.093240 0.811853 0.734227 0.061 Uiso 1 1 calc R . . . .
C30 C 0.0933(3) 0.7715(2) 0.5920(2) 0.0496(11) Uani 1 1 d . . . . .
H30 H 0.068264 0.795105 0.552399 0.060 Uiso 1 1 calc R . . . .
C31 C 0.0720(4) 0.8164(2) 0.6421(2) 0.0529(12) Uani 1 1 d . . . . .
H31 H 0.033827 0.870614 0.636439 0.063 Uiso 1 1 calc R . . . .
C32 C 0.8134(4) 0.6558(3) 0.94728(19) 0.0534(12) Uani 1 1 d . . . . .
H32 H 0.829319 0.708974 0.967950 0.064 Uiso 1 1 calc R . . . .
C39 C 0.0569(5) 0.4278(3) 0.5530(2) 0.0641(14) Uani 1 1 d . . . . .
H39 H -0.025083 0.415093 0.537805 0.077 Uiso 1 1 calc R . . . .
C40 C 0.2640(5) 0.4024(3) 0.5515(2) 0.0684(14) Uani 1 1 d . . . . .
H40 H 0.321299 0.372200 0.535583 0.082 Uiso 1 1 calc R . . . .
C43 C 0.1421(6) 0.3874(3) 0.5284(2) 0.0743(17) Uani 1 1 d . . . . .
H43 H 0.117359 0.348884 0.495362 0.089 Uiso 1 1 calc R . . . .
S2 S 0.12168(9) 0.29212(6) 0.68149(5) 0.0454(3) Uani 1 1 d . . . . .
N2 N 0.2426(3) 0.07443(18) 0.82251(13) 0.0398(8) Uani 1 1 d . . . . .
N4 N 0.1875(3) 0.22785(17) 0.73697(13) 0.0374(8) Uani 1 1 d . . . . .
N5 N 0.0055(3) 0.23356(18) 0.64913(14) 0.0409(8) Uani 1 1 d . . . . .
N8 N -0.3863(3) 0.0873(2) 0.51488(17) 0.0596(10) Uani 1 1 d . . . . .
C3 C 0.1187(3) 0.1555(2) 0.73223(16) 0.0318(8) Uani 1 1 d . . . . .
C5 C 0.1394(3) 0.0805(2) 0.77288(16) 0.0347(9) Uani 1 1 d . . . . .
C8 C 0.0149(3) 0.1581(2) 0.68047(16) 0.0331(8) Uani 1 1 d . . . . .
C9 C 0.2850(3) 0.1479(2) 0.86192(16) 0.0351(9) Uani 1 1 d . . . . .
C12 C -0.1783(3) 0.0884(2) 0.61406(17) 0.0363(9) Uani 1 1 d . . . . .
C13 C -0.0449(3) 0.0180(2) 0.70741(17) 0.0382(9) Uani 1 1 d . . . . .
H13 H -0.096871 -0.029870 0.700479 0.046 Uiso 1 1 calc R . . . .
C14 C -0.0708(3) 0.0870(2) 0.66694(16) 0.0350(9) Uani 1 1 d . . . . .
C16 C 0.0555(3) 0.0152(2) 0.75880(17) 0.0385(9) Uani 1 1 d . . . . .
H16 H 0.064947 -0.033709 0.784429 0.046 Uiso 1 1 calc R . . . .
C18 C 0.2060(3) 0.2102(2) 0.87430(17) 0.0430(10) Uani 1 1 d . . . . .
H18 H 0.123165 0.205102 0.856896 0.052 Uiso 1 1 calc R . . . .
C19 C 0.2849(3) -0.0103(2) 0.84493(18) 0.0407(10) Uani 1 1 d . . . . .
C24 C -0.1809(3) 0.1329(3) 0.55961(19) 0.0509(11) Uani 1 1 d . . . . .
H24 H -0.113612 0.164668 0.554764 0.061 Uiso 1 1 calc R . . . .
C25 C 0.4076(3) 0.1547(3) 0.88966(18) 0.0484(11) Uani 1 1 d . . . . .
H25 H 0.461635 0.112555 0.882216 0.058 Uiso 1 1 calc R . . . .
C33 C -0.2824(3) 0.0429(3) 0.61708(19) 0.0553(12) Uani 1 1 d . . . . .
H33 H -0.285288 0.011452 0.652629 0.066 Uiso 1 1 calc R . . . .
C34 C 0.3222(3) -0.0692(2) 0.8056(2) 0.0495(11) Uani 1 1 d . . . . .
H34 H 0.318913 -0.053767 0.764655 0.059 Uiso 1 1 calc R . . . .
C35 C -0.2855(4) 0.1294(3) 0.51212(19) 0.0578(12) Uani 1 1 d . . . . .
H35 H -0.284713 0.159013 0.475547 0.069 Uiso 1 1 calc R . . . .
C36 C 0.2494(4) 0.2801(3) 0.91244(19) 0.0563(12) Uani 1 1 d . . . . .
H36 H 0.195601 0.322716 0.919576 0.068 Uiso 1 1 calc R . . . .
C37 C 0.3709(4) 0.2876(3) 0.93994(19) 0.0603(13) Uani 1 1 d . . . . .
H37 H 0.399564 0.334550 0.965903 0.072 Uiso 1 1 calc R . . . .
C38 C 0.4496(4) 0.2245(3) 0.9285(2) 0.0593(13) Uani 1 1 d . . . . .
H38 H 0.532093 0.228781 0.947122 0.071 Uiso 1 1 calc R . . . .
C41 C -0.3822(4) 0.0442(3) 0.5673(2) 0.0660(14) Uani 1 1 d . . . . .
H41 H -0.450737 0.012865 0.570692 0.079 Uiso 1 1 calc R . . . .
C42 C 0.3645(4) -0.1509(3) 0.8274(3) 0.0696(14) Uani 1 1 d . . . . .
H42 H 0.388580 -0.190526 0.800795 0.083 Uiso 1 1 calc R . . . .
C44 C 0.2921(5) -0.0334(3) 0.9054(2) 0.0741(15) Uani 1 1 d . . . . .
H44 H 0.268042 0.005776 0.932322 0.089 Uiso 1 1 calc R . . . .
C45 C 0.3713(5) -0.1738(3) 0.8874(3) 0.093(2) Uani 1 1 d . . . . .
H45 H 0.399922 -0.228657 0.901948 0.111 Uiso 1 1 calc R . . . .
C46 C 0.3354(6) -0.1151(4) 0.9263(3) 0.107(2) Uani 1 1 d . . . . .
H46 H 0.340187 -0.130469 0.967375 0.129 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 N3 1.611(3) . ?
S1 N6 1.613(3) . ?
N1 C4 1.405(4) . ?
N1 C10 1.430(4) . ?
N1 C11 1.426(4) . ?
N3 C7 1.350(4) . ?
N6 C2 1.345(4) . ?
N7 C28 1.329(5) . ?
N7 C32 1.328(5) . ?
C1 C6 1.478(4) . ?
C1 C22 1.382(5) . ?
C1 C23 1.384(5) . ?
C2 C6 1.425(4) . ?
C2 C7 1.443(4) . ?
C4 C7 1.426(4) . ?
C4 C15 1.363(4) . ?
C6 C21 1.368(5) . ?
C10 C17 1.392(5) . ?
C10 C20 1.386(5) . ?
C11 C26 1.377(5) . ?
C11 C27 1.393(5) . ?
C15 C21 1.414(4) . ?
C17 C29 1.383(5) . ?
C20 C30 1.391(5) . ?
C22 C32 1.373(5) . ?
C23 C28 1.384(5) . ?
C26 C40 1.403(6) . ?
C27 C39 1.383(5) . ?
C29 C31 1.371(6) . ?
C30 C31 1.372(6) . ?
C39 C43 1.362(7) . ?
C40 C43 1.373(7) . ?
S2 N4 1.614(3) . ?
S2 N5 1.614(3) . ?
N2 C5 1.408(4) . ?
N2 C9 1.435(4) . ?
N2 C19 1.430(4) . ?
N4 C3 1.344(4) . ?
N5 C8 1.338(4) . ?
N8 C35 1.324(5) . ?
N8 C41 1.327(5) . ?
C3 C5 1.444(4) . ?
C3 C8 1.437(4) . ?
C5 C16 1.363(5) . ?
C8 C14 1.442(5) . ?
C9 C18 1.378(5) . ?
C9 C25 1.383(5) . ?
C12 C14 1.479(5) . ?
C12 C24 1.379(5) . ?
C12 C33 1.384(5) . ?
C13 C14 1.371(5) . ?
C13 C16 1.408(5) . ?
C18 C36 1.381(5) . ?
C19 C34 1.385(5) . ?
C19 C44 1.369(6) . ?
C24 C35 1.389(5) . ?
C25 C38 1.383(5) . ?
C33 C41 1.382(5) . ?
C34 C42 1.385(6) . ?
C36 C37 1.372(6) . ?
C37 C38 1.378(6) . ?
C42 C45 1.359(7) . ?
C44 C46 1.382(6) . ?
C45 C46 1.369(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 S1 N6 100.72(14) . . ?
C4 N1 C10 117.8(3) . . ?
C4 N1 C11 120.9(3) . . ?
C11 N1 C10 118.6(3) . . ?
C7 N3 S1 106.8(2) . . ?
C2 N6 S1 107.0(2) . . ?
C32 N7 C28 114.8(3) . . ?
C22 C1 C6 120.1(3) . . ?
C22 C1 C23 116.1(3) . . ?
C23 C1 C6 123.8(3) . . ?
N6 C2 C6 126.3(3) . . ?
N6 C2 C7 112.7(3) . . ?
C6 C2 C7 120.9(3) . . ?
N1 C4 C7 121.7(3) . . ?
C15 C4 N1 122.0(3) . . ?
C15 C4 C7 116.1(3) . . ?
C2 C6 C1 123.5(3) . . ?
C21 C6 C1 120.8(3) . . ?
C21 C6 C2 115.6(3) . . ?
N3 C7 C2 112.7(3) . . ?
N3 C7 C4 126.3(3) . . ?
C4 C7 C2 120.9(3) . . ?
C17 C10 N1 119.2(3) . . ?
C20 C10 N1 121.4(3) . . ?
C20 C10 C17 119.4(3) . . ?
C26 C11 N1 121.6(3) . . ?
C26 C11 C27 120.0(4) . . ?
C27 C11 N1 118.3(4) . . ?
C4 C15 C21 122.8(3) . . ?
C29 C17 C10 119.7(4) . . ?
C10 C20 C30 119.8(4) . . ?
C6 C21 C15 123.6(3) . . ?
C32 C22 C1 119.7(3) . . ?
C1 C23 C28 119.8(3) . . ?
C11 C26 C40 119.6(4) . . ?
C39 C27 C11 119.8(4) . . ?
N7 C28 C23 124.4(3) . . ?
C31 C29 C17 120.8(4) . . ?
C31 C30 C20 120.4(4) . . ?
C29 C31 C30 119.8(4) . . ?
N7 C32 C22 125.2(4) . . ?
C43 C39 C27 120.0(5) . . ?
C43 C40 C26 119.4(5) . . ?
C39 C43 C40 121.2(4) . . ?
N4 S2 N5 100.54(15) . . ?
C5 N2 C9 121.5(3) . . ?
C5 N2 C19 118.7(3) . . ?
C19 N2 C9 117.5(3) . . ?
C3 N4 S2 106.7(2) . . ?
C8 N5 S2 106.9(2) . . ?
C35 N8 C41 115.4(4) . . ?
N4 C3 C5 126.8(3) . . ?
N4 C3 C8 112.9(3) . . ?
C8 C3 C5 120.3(3) . . ?
N2 C5 C3 121.6(3) . . ?
C16 C5 N2 122.5(3) . . ?
C16 C5 C3 115.9(3) . . ?
N5 C8 C3 112.9(3) . . ?
N5 C8 C14 125.1(3) . . ?
C3 C8 C14 121.9(3) . . ?
C18 C9 N2 121.5(3) . . ?
C18 C9 C25 119.2(3) . . ?
C25 C9 N2 119.2(3) . . ?
C24 C12 C14 123.1(3) . . ?
C24 C12 C33 116.5(3) . . ?
C33 C12 C14 120.4(3) . . ?
C14 C13 C16 124.1(3) . . ?
C8 C14 C12 122.8(3) . . ?
C13 C14 C8 114.5(3) . . ?
C13 C14 C12 122.7(3) . . ?
C5 C16 C13 123.3(3) . . ?
C9 C18 C36 120.3(4) . . ?
C34 C19 N2 119.8(4) . . ?
C44 C19 N2 120.8(4) . . ?
C44 C19 C34 119.4(4) . . ?
C12 C24 C35 118.9(4) . . ?
C9 C25 C38 119.9(4) . . ?
C41 C33 C12 120.0(4) . . ?
C19 C34 C42 119.9(4) . . ?
N8 C35 C24 125.1(4) . . ?
C37 C36 C18 120.8(4) . . ?
C36 C37 C38 119.0(4) . . ?
C37 C38 C25 120.8(4) . . ?
N8 C41 C33 124.1(4) . . ?
C45 C42 C34 120.6(5) . . ?
C19 C44 C46 119.7(5) . . ?
C42 C45 C46 119.3(5) . . ?
C45 C46 C44 121.1(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2128278'
loop_
_audit_author_name
_audit_author_address
'Ding Guanyu'
;Changchun University of Science and Technology
China
;
_audit_update_record             
;
2021-12-13 deposited with the CCDC.	2022-06-15 downloaded from the CCDC.
;
_audit_creation_date             2021-10-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H24 N4 O3 S2, C32 H26 N4 O3 S2'
_chemical_formula_sum            'C64 H50 N8 O6 S4'
_chemical_formula_weight         1155.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1035(3)
_cell_length_b                   10.9040(4)
_cell_length_c                   30.0685(11)
_cell_angle_alpha                87.972(2)
_cell_angle_beta                 84.880(2)
_cell_angle_gamma                78.020(2)
_cell_volume                     2907.64(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      63.737
_cell_measurement_theta_min      2.951
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.986
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            42552
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        63.785
_diffrn_reflns_theta_max         63.785
_diffrn_reflns_theta_min         2.951
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7305
_reflns_number_total             9596
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.047
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         9596
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.1049
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1653P)²+10.0113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2829
_refine_ls_wR_factor_ref         0.3042
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: S4(0.5) S5(0.5) N7(0.5) N8(0.5) N9(0.5) N10(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C33(H33A,H33B), C40(H40A,H40B), C18(H18A,H18B), C23(H23A,
 H23B), C42(H42A,H42B)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C11(H11), C12(H12), C16(H16), C17(H17), C20(H20), C26(H26),
 C28(H28), C35(H35), C36(H36), C39(H39), C43(H43), C44(H44), C45(H45), C48(H48),
  C50(H50), C51(H51), C19(H19), C21(H21), C22(H22), C25(H25), C27(H27),
 C31(H31), C32(H32), C34(H34), C38(H38), C49(H49), C52(H52), C53(H53), C54(H54),
  C56(H56), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.83206(18) 1.22134(12) 0.44643(5) 0.0463(4) Uani 1 1 d . . . . .
S4 S 2.2442(3) 1.2450(3) 0.70220(9) 0.0382(6) Uani 0.5 1 d . . P . .
S5 S 1.4577(4) 1.5201(5) 0.74543(17) 0.0986(19) Uani 0.5 1 d . . P . .
O1 O 1.9911(6) 1.2131(4) 0.43432(17) 0.0671(14) Uani 1 1 d . . . . .
O3 O 1.7575(7) 1.1843(6) 0.41104(17) 0.0841(17) Uani 1 1 d . . . . .
O4 O 1.7503(8) 1.3407(4) 0.4622(2) 0.112(3) Uani 1 1 d . . . . .
N1 N 2.0405(4) 1.7860(4) 0.88406(13) 0.0290(9) Uani 1 1 d . . . . .
N2 N 1.6989(5) 1.0929(4) 0.58774(13) 0.0301(9) Uani 1 1 d . . . . .
N7 N 2.0979(9) 1.2185(8) 0.6803(3) 0.0315(18) Uani 0.5 1 d . . P . .
N8 N 2.1646(9) 1.3624(8) 0.7330(3) 0.0332(19) Uani 0.5 1 d . . P . .
N9 N 1.6027(11) 1.5567(11) 0.7645(4) 0.059(3) Uani 0.5 1 d . . P . .
N10 N 1.5395(11) 1.4144(12) 0.7108(4) 0.066(4) Uani 0.5 1 d . . P . .
C1 C 1.9210(5) 1.8632(4) 0.91077(15) 0.0262(10) Uani 1 1 d . . . . .
C2 C 1.7750(5) 1.2378(4) 0.65249(15) 0.0259(10) Uani 1 1 d . . . . .
C4 C 2.1898(5) 1.7826(4) 0.89439(16) 0.0270(10) Uani 1 1 d . . . . .
C5 C 1.8925(6) 1.4839(4) 0.75046(15) 0.0300(11) Uani 1 1 d . . . . .
C6 C 1.8327(6) 1.0576(4) 0.60513(16) 0.0294(11) Uani 1 1 d . . . . .
H6 H 1.900277 0.983242 0.595200 0.035 Uiso 1 1 calc R . . . .
C7 C 2.0046(5) 1.7156(4) 0.84975(16) 0.0285(10) Uani 1 1 d . . . . .
C9 C 1.8155(6) 1.3167(4) 0.68605(15) 0.0290(11) Uani 1 1 d . . . . .
C10 C 1.8096(5) 1.9483(4) 0.89050(17) 0.0290(11) Uani 1 1 d . . . . .
H10 H 1.813550 1.956112 0.858872 0.035 Uiso 1 1 calc R . . . .
C11 C 1.8647(6) 1.6798(5) 0.85256(17) 0.0312(11) Uani 1 1 d . . . . .
H11 H 1.793470 1.706701 0.877110 0.037 Uiso 1 1 calc R . . . .
C12 C 1.8721(6) 1.1284(4) 0.63704(15) 0.0279(10) Uani 1 1 d . . . . .
H12 H 1.967169 1.102657 0.648882 0.033 Uiso 1 1 calc R . . . .
C14 C 1.9295(6) 1.5659(4) 0.78369(16) 0.0297(11) Uani 1 1 d . . . . .
C16 C 1.8283(6) 1.6067(5) 0.82057(17) 0.0332(11) Uani 1 1 d . . . . .
H16 H 1.732926 1.583383 0.823572 0.040 Uiso 1 1 calc R . . . .
C17 C 2.2269(6) 1.8924(5) 0.90732(17) 0.0310(11) Uani 1 1 d . . . . .
H17 H 2.153796 1.968557 0.907721 0.037 Uiso 1 1 calc R . . . .
C20 C 1.6361(6) 1.2701(5) 0.63360(17) 0.0334(11) Uani 1 1 d . . . . .
H20 H 1.565629 1.343360 0.643162 0.040 Uiso 1 1 calc R . . . .
C26 C 2.3710(6) 1.8915(5) 0.91973(18) 0.0356(12) Uani 1 1 d . . . . .
H26 H 2.395412 1.967151 0.928535 0.043 Uiso 1 1 calc R . . . .
C28 C 2.0652(6) 1.6059(5) 0.78030(17) 0.0366(12) Uani 1 1 d . . . . .
H28 H 2.134757 1.582006 0.755100 0.044 Uiso 1 1 calc R . . . .
C30 C 1.6654(6) 1.0998(5) 0.50711(16) 0.0331(11) Uani 1 1 d . . . . .
H30A H 1.623089 1.059350 0.483680 0.040 Uiso 1 1 calc R . . . .
H30B H 1.601176 1.184052 0.512155 0.040 Uiso 1 1 calc R . . . .
C33 C 1.8229(6) 1.1136(5) 0.49095(17) 0.0343(11) Uani 1 1 d . . . . .
H33A H 1.882190 1.030533 0.481454 0.041 Uiso 1 1 calc R . . . .
H33B H 1.870877 1.140232 0.516226 0.041 Uiso 1 1 calc R . . . .
C35 C 1.6935(5) 2.0212(4) 0.91639(19) 0.0338(12) Uani 1 1 d . . . . .
H35 H 1.617257 2.078548 0.902388 0.041 Uiso 1 1 calc R . . . .
C36 C 1.7977(6) 1.9283(5) 0.98241(17) 0.0360(12) Uani 1 1 d . . . . .
H36 H 1.794225 1.921756 1.014062 0.043 Uiso 1 1 calc R . . . .
C37 C 1.9655(6) 1.3144(5) 0.69465(17) 0.0400(13) Uani 1 1 d . . . . .
C39 C 1.6013(6) 1.1975(5) 0.60168(17) 0.0338(11) Uani 1 1 d . . . . .
H39 H 1.507119 1.220991 0.589137 0.041 Uiso 1 1 calc R . . . .
C40 C 1.6612(7) 1.0225(5) 0.54999(17) 0.0399(13) Uani 1 1 d . . . . .
H40A H 1.559450 1.003916 0.556658 0.048 Uiso 1 1 calc R . . . .
H40B H 1.734495 0.941877 0.546391 0.048 Uiso 1 1 calc R . . . .
C41 C 2.0033(7) 1.3959(5) 0.72584(17) 0.0399(13) Uani 1 1 d . . . . .
C43 C 2.1027(6) 1.6789(5) 0.81212(17) 0.0340(11) Uani 1 1 d . . . . .
H43 H 2.196658 1.704568 0.808404 0.041 Uiso 1 1 calc R . . . .
C44 C 2.2976(5) 1.6722(5) 0.89362(17) 0.0327(11) Uani 1 1 d . . . . .
H44 H 2.273566 1.596382 0.884818 0.039 Uiso 1 1 calc R . . . .
C45 C 1.9146(6) 1.8536(5) 0.95690(17) 0.0334(11) Uani 1 1 d . . . . .
H45 H 1.990183 1.796035 0.971044 0.040 Uiso 1 1 calc R . . . .
C47 C 1.7034(7) 1.4039(5) 0.71019(19) 0.0407(13) Uani 1 1 d . . . . .
C48 C 2.4780(6) 1.7822(5) 0.91936(18) 0.0375(12) Uani 1 1 d . . . . .
H48 H 2.575599 1.781886 0.928282 0.045 Uiso 1 1 calc R . . . .
C50 C 1.6867(6) 2.0118(5) 0.96253(19) 0.0364(12) Uani 1 1 d . . . . .
H50 H 1.606583 2.062249 0.980227 0.044 Uiso 1 1 calc R . . . .
C51 C 2.4426(6) 1.6729(5) 0.90590(19) 0.0385(12) Uani 1 1 d . . . . .
H51 H 2.516964 1.597543 0.904948 0.046 Uiso 1 1 calc R . . . .
C55 C 1.7425(7) 1.4860(5) 0.74159(19) 0.0421(13) Uani 1 1 d . . . . .
S2 S 0.8359(2) 0.71681(14) 0.44683(6) 0.0584(5) Uani 1 1 d . . . . .
S3 S 0.5296(2) 0.9096(2) 0.78287(7) 0.0819(7) Uani 1 1 d . . . . .
O2 O 0.9949(6) 0.7078(5) 0.43499(18) 0.0753(15) Uani 1 1 d . . . . .
O5 O 0.7516(10) 0.8367(5) 0.4591(3) 0.147(4) Uani 1 1 d . U . . .
O6 O 0.7594(8) 0.6731(9) 0.41271(19) 0.128(3) Uani 1 1 d . . . . .
N3 N 0.7024(5) 0.5955(4) 0.59099(14) 0.0352(10) Uani 1 1 d . . . . .
N4 N 1.0859(5) 1.2848(5) 0.87974(15) 0.0412(11) Uani 1 1 d . . . . .
N5 N 0.6637(6) 0.9790(6) 0.79037(17) 0.0547(14) Uani 1 1 d . . . . .
N6 N 0.5919(7) 0.8351(7) 0.73779(19) 0.0713(19) Uani 1 1 d . . . . .
C3 C 0.9178(6) 0.9755(4) 0.75193(16) 0.0296(11) Uani 1 1 d . . . . .
C8 C 0.9620(6) 1.0611(5) 0.78314(15) 0.0298(11) Uani 1 1 d . . . . .
C13 C 0.9787(6) 1.3337(5) 0.91506(16) 0.0344(12) Uani 1 1 d . . . . .
C15 C 0.8325(6) 0.8083(5) 0.68987(16) 0.0342(12) Uani 1 1 d . . . . .
C18 C 0.6651(6) 0.6076(5) 0.51043(16) 0.0328(11) Uani 1 1 d . . . . .
H18A H 0.618027 0.570563 0.487201 0.039 Uiso 1 1 calc R . . . .
H18B H 0.605716 0.693397 0.516012 0.039 Uiso 1 1 calc R . . . .
C19 C 0.8385(6) 0.5591(5) 0.60629(16) 0.0352(12) Uani 1 1 d . . . . .
H19 H 0.905258 0.486469 0.594525 0.042 Uiso 1 1 calc R . . . .
C21 C 1.1089(6) 1.0386(5) 0.79641(18) 0.0369(12) Uani 1 1 d . . . . .
H21 H 1.181369 0.970557 0.783782 0.044 Uiso 1 1 calc R . . . .
C22 C 0.8622(6) 1.1649(5) 0.80104(16) 0.0340(11) Uani 1 1 d . . . . .
H22 H 0.762605 1.184856 0.791969 0.041 Uiso 1 1 calc R . . . .
C23 C 0.8238(6) 0.6155(5) 0.49326(17) 0.0318(11) Uani 1 1 d . . . . .
H23A H 0.879875 0.530373 0.485012 0.038 Uiso 1 1 calc R . . . .
H23B H 0.873912 0.643975 0.517708 0.038 Uiso 1 1 calc R . . . .
C24 C 1.0476(6) 1.2123(5) 0.84605(16) 0.0299(11) Uani 1 1 d . . . . .
C25 C 1.0134(6) 0.9171(5) 0.71777(17) 0.0350(12) Uani 1 1 d . . . . .
H25 H 1.112819 0.932312 0.713952 0.042 Uiso 1 1 calc R . . . .
C27 C 0.9035(6) 1.2395(5) 0.83148(17) 0.0346(11) Uani 1 1 d . . . . .
H27 H 0.832823 1.310563 0.842731 0.041 Uiso 1 1 calc R . . . .
C29 C 0.7859(6) 0.7317(5) 0.65645(16) 0.0347(12) Uani 1 1 d . . . . .
C31 C 0.8932(6) 1.2564(5) 0.93820(17) 0.0341(12) Uani 1 1 d . . . . .
H31 H 0.904866 1.171255 0.930085 0.041 Uiso 1 1 calc R . . . .
C32 C 0.8830(6) 0.6257(5) 0.63892(16) 0.0344(12) Uani 1 1 d . . . . .
H32 H 0.980074 0.599106 0.649454 0.041 Uiso 1 1 calc R . . . .
C34 C 0.9721(6) 0.8354(5) 0.68784(17) 0.0370(12) Uani 1 1 d . . . . .
H34 H 1.045529 0.797595 0.665236 0.044 Uiso 1 1 calc R . . . .
C38 C 0.7910(6) 1.3050(5) 0.97320(17) 0.0373(12) Uani 1 1 d . . . . .
H38 H 0.732228 1.252725 0.989115 0.045 Uiso 1 1 calc R . . . .
C42 C 0.6588(7) 0.5300(5) 0.55289(18) 0.0417(13) Uani 1 1 d . . . . .
H42A H 0.555375 0.515283 0.559759 0.050 Uiso 1 1 calc R . . . .
H42B H 0.728053 0.447585 0.548712 0.050 Uiso 1 1 calc R . . . .
C46 C 0.7714(6) 0.9441(5) 0.75640(18) 0.0395(13) Uani 1 1 d . . . . .
C49 C 0.6441(7) 0.7659(5) 0.64014(18) 0.0398(13) Uani 1 1 d . . . . .
H49 H 0.574082 0.836848 0.651822 0.048 Uiso 1 1 calc R . . . .
C52 C 0.6054(7) 0.6975(5) 0.60737(18) 0.0414(13) Uani 1 1 d . . . . .
H52 H 0.509307 0.722294 0.596077 0.050 Uiso 1 1 calc R . . . .
C53 C 0.7734(7) 1.4279(5) 0.98526(18) 0.0430(13) Uani 1 1 d . . . . .
H53 H 0.702850 1.460310 1.009326 0.052 Uiso 1 1 calc R . . . .
C54 C 1.1511(6) 1.1115(5) 0.82698(19) 0.0386(12) Uani 1 1 d . . . . .
H54 H 1.251708 1.093405 0.835290 0.046 Uiso 1 1 calc R . . . .
C56 C 0.9598(7) 1.4576(5) 0.92771(19) 0.0448(14) Uani 1 1 d . . . . .
H56 H 1.018022 1.510963 0.912141 0.054 Uiso 1 1 calc R . . . .
C57 C 0.7296(6) 0.8615(6) 0.72633(19) 0.0435(14) Uani 1 1 d . . . . .
C58 C 1.2342(6) 1.3069(5) 0.8803(3) 0.0521(17) Uani 1 1 d . . . . .
C59 C 0.8581(8) 1.5033(6) 0.9624(2) 0.0533(16) Uani 1 1 d . . . . .
H59 H 0.846020 1.588215 0.970780 0.064 Uiso 1 1 calc R . . . .
C60 C 1.2943(8) 1.3045(6) 0.9228(3) 0.065(2) Uani 1 1 d . . . . .
H60 H 1.233606 1.288818 0.948852 0.078 Uiso 1 1 calc R . . . .
C61 C 1.4710(8) 1.3502(7) 0.8480(3) 0.074(2) Uani 1 1 d . . . . .
H61 H 1.536036 1.365588 0.822859 0.089 Uiso 1 1 calc R . . . .
C62 C 1.5164(9) 1.3456(6) 0.8893(3) 0.065(2) Uani 1 1 d . . . . .
H62 H 1.615084 1.358912 0.891921 0.078 Uiso 1 1 calc R . . . .
C63 C 1.4365(8) 1.3240(6) 0.9272(3) 0.067(2) Uani 1 1 d . . . . .
H63 H 1.475698 1.322306 0.955481 0.081 Uiso 1 1 calc R . . . .
C64 C 1.3180(8) 1.3308(6) 0.8423(3) 0.072(2) Uani 1 1 d . . . . .
H64 H 1.280045 1.334801 0.813725 0.087 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.446(5) . ?
S1 O3 1.425(6) . ?
S1 O4 1.433(5) . ?
S1 C33 1.758(5) . ?
S4 N7 1.618(8) . ?
S4 N8 1.613(8) . ?
S5 N9 1.613(10) . ?
S5 N10 1.600(10) . ?
N1 C1 1.432(6) . ?
N1 C4 1.413(6) . ?
N1 C7 1.407(6) . ?
N2 C6 1.346(6) . ?
N2 C39 1.346(7) . ?
N2 C40 1.496(6) . ?
N7 C37 1.466(10) . ?
N8 C41 1.471(10) . ?
N9 C55 1.471(11) . ?
N10 C47 1.472(11) . ?
C1 C10 1.393(7) . ?
C1 C45 1.384(7) . ?
C2 C9 1.468(7) . ?
C2 C12 1.395(7) . ?
C2 C20 1.405(7) . ?
C4 C17 1.387(7) . ?
C4 C44 1.386(7) . ?
C5 C14 1.469(6) . ?
C5 C41 1.415(8) . ?
C5 C55 1.411(8) . ?
C6 C12 1.368(7) . ?
C7 C11 1.402(7) . ?
C7 C43 1.393(7) . ?
C9 C37 1.407(8) . ?
C9 C47 1.409(7) . ?
C10 C35 1.380(7) . ?
C11 C16 1.376(7) . ?
C14 C16 1.399(7) . ?
C14 C28 1.388(7) . ?
C17 C26 1.393(7) . ?
C20 C39 1.364(7) . ?
C26 C48 1.373(8) . ?
C28 C43 1.374(7) . ?
C30 C33 1.509(7) . ?
C30 C40 1.517(7) . ?
C35 C50 1.385(8) . ?
C36 C45 1.387(7) . ?
C36 C50 1.377(8) . ?
C37 C41 1.425(7) . ?
C44 C51 1.403(7) . ?
C47 C55 1.439(7) . ?
C48 C51 1.380(7) . ?
S2 O2 1.443(5) . ?
S2 O5 1.414(5) . ?
S2 O6 1.437(8) . ?
S2 C23 1.760(5) . ?
S3 N5 1.600(5) . ?
S3 N6 1.603(6) . ?
N3 C19 1.338(7) . ?
N3 C42 1.496(6) . ?
N3 C52 1.347(7) . ?
N4 C13 1.416(7) . ?
N4 C24 1.417(6) . ?
N4 C58 1.421(7) . ?
N5 C46 1.357(7) . ?
N6 C57 1.356(8) . ?
C3 C8 1.483(7) . ?
C3 C25 1.369(7) . ?
C3 C46 1.437(7) . ?
C8 C21 1.400(7) . ?
C8 C22 1.387(7) . ?
C13 C31 1.391(7) . ?
C13 C56 1.388(8) . ?
C15 C29 1.473(7) . ?
C15 C34 1.359(8) . ?
C15 C57 1.433(8) . ?
C18 C23 1.509(7) . ?
C18 C42 1.510(7) . ?
C19 C32 1.378(7) . ?
C21 C54 1.366(8) . ?
C22 C27 1.372(7) . ?
C24 C27 1.390(7) . ?
C24 C54 1.394(7) . ?
C25 C34 1.415(7) . ?
C29 C32 1.390(7) . ?
C29 C49 1.396(8) . ?
C31 C38 1.383(7) . ?
C38 C53 1.374(8) . ?
C46 C57 1.427(8) . ?
C49 C52 1.368(8) . ?
C53 C59 1.367(9) . ?
C56 C59 1.367(9) . ?
C58 C60 1.432(10) . ?
C58 C64 1.364(10) . ?
C60 C63 1.373(9) . ?
C61 C62 1.339(11) . ?
C61 C64 1.477(10) . ?
C62 C63 1.336(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 C33 105.2(3) . . ?
O3 S1 O1 112.1(3) . . ?
O3 S1 O4 108.9(4) . . ?
O3 S1 C33 107.9(3) . . ?
O4 S1 O1 115.6(4) . . ?
O4 S1 C33 106.7(3) . . ?
N8 S4 N7 99.5(4) . . ?
N10 S5 N9 100.1(5) . . ?
C4 N1 C1 117.7(4) . . ?
C7 N1 C1 119.0(4) . . ?
C7 N1 C4 123.3(4) . . ?
C6 N2 C39 120.7(4) . . ?
C6 N2 C40 120.5(4) . . ?
C39 N2 C40 118.7(4) . . ?
C37 N7 S4 109.5(5) . . ?
C41 N8 S4 109.2(5) . . ?
C55 N9 S5 110.5(6) . . ?
C47 N10 S5 108.6(6) . . ?
C10 C1 N1 120.2(4) . . ?
C45 C1 N1 120.3(4) . . ?
C45 C1 C10 119.4(5) . . ?
C12 C2 C9 122.3(4) . . ?
C12 C2 C20 116.4(4) . . ?
C20 C2 C9 121.3(4) . . ?
C17 C4 N1 118.6(4) . . ?
C44 C4 N1 121.9(4) . . ?
C44 C4 C17 119.4(4) . . ?
C41 C5 C14 122.9(5) . . ?
C55 C5 C14 121.9(5) . . ?
C55 C5 C41 115.2(4) . . ?
N2 C6 C12 120.3(5) . . ?
C11 C7 N1 119.9(4) . . ?
C43 C7 N1 122.9(4) . . ?
C43 C7 C11 117.2(4) . . ?
C37 C9 C2 123.0(4) . . ?
C37 C9 C47 116.4(5) . . ?
C47 C9 C2 120.6(5) . . ?
C35 C10 C1 120.0(5) . . ?
C16 C11 C7 121.5(5) . . ?
C6 C12 C2 121.2(5) . . ?
C16 C14 C5 121.0(4) . . ?
C28 C14 C5 122.1(5) . . ?
C28 C14 C16 117.0(4) . . ?
C11 C16 C14 121.1(5) . . ?
C4 C17 C26 120.3(5) . . ?
C39 C20 C2 120.7(5) . . ?
C48 C26 C17 120.6(5) . . ?
C43 C28 C14 122.3(5) . . ?
C33 C30 C40 112.4(4) . . ?
C30 C33 S1 114.4(4) . . ?
C10 C35 C50 120.8(5) . . ?
C50 C36 C45 120.9(5) . . ?
C9 C37 N7 126.4(5) . . ?
C9 C37 C41 122.2(5) . . ?
C41 C37 N7 110.5(5) . . ?
N2 C39 C20 120.7(5) . . ?
N2 C40 C30 109.9(4) . . ?
C5 C41 N8 126.1(5) . . ?
C5 C41 C37 122.3(5) . . ?
C37 C41 N8 111.1(6) . . ?
C28 C43 C7 120.8(5) . . ?
C4 C44 C51 119.7(5) . . ?
C1 C45 C36 119.8(5) . . ?
C9 C47 N10 126.4(6) . . ?
C9 C47 C55 121.0(5) . . ?
C55 C47 N10 112.2(6) . . ?
C26 C48 C51 119.4(5) . . ?
C36 C50 C35 119.1(5) . . ?
C48 C51 C44 120.6(5) . . ?
C5 C55 N9 128.4(6) . . ?
C5 C55 C47 122.8(5) . . ?
C47 C55 N9 108.5(6) . . ?
O2 S2 C23 105.6(3) . . ?
O5 S2 O2 116.4(4) . . ?
O5 S2 O6 106.8(6) . . ?
O5 S2 C23 107.4(3) . . ?
O6 S2 O2 113.5(4) . . ?
O6 S2 C23 106.5(4) . . ?
N5 S3 N6 101.8(3) . . ?
C19 N3 C42 120.8(5) . . ?
C19 N3 C52 120.7(5) . . ?
C52 N3 C42 118.3(5) . . ?
C13 N4 C24 120.8(4) . . ?
C13 N4 C58 117.7(5) . . ?
C24 N4 C58 121.4(5) . . ?
C46 N5 S3 106.5(4) . . ?
C57 N6 S3 105.9(4) . . ?
C25 C3 C8 123.2(5) . . ?
C25 C3 C46 114.7(5) . . ?
C46 C3 C8 122.0(4) . . ?
C21 C8 C3 120.5(5) . . ?
C22 C8 C3 122.8(5) . . ?
C22 C8 C21 116.7(5) . . ?
C31 C13 N4 119.9(5) . . ?
C56 C13 N4 120.8(5) . . ?
C56 C13 C31 119.3(5) . . ?
C34 C15 C29 123.0(5) . . ?
C34 C15 C57 115.9(5) . . ?
C57 C15 C29 121.0(5) . . ?
C23 C18 C42 112.8(4) . . ?
N3 C19 C32 120.7(5) . . ?
C54 C21 C8 122.0(5) . . ?
C27 C22 C8 121.8(5) . . ?
C18 C23 S2 114.4(3) . . ?
C27 C24 N4 120.4(5) . . ?
C27 C24 C54 118.1(5) . . ?
C54 C24 N4 121.6(5) . . ?
C3 C25 C34 123.6(5) . . ?
C22 C27 C24 120.8(5) . . ?
C32 C29 C15 121.4(5) . . ?
C32 C29 C49 117.7(5) . . ?
C49 C29 C15 120.9(5) . . ?
C38 C31 C13 119.1(5) . . ?
C19 C32 C29 120.1(5) . . ?
C15 C34 C25 123.1(5) . . ?
C53 C38 C31 120.9(5) . . ?
N3 C42 C18 110.6(4) . . ?
N5 C46 C3 125.6(5) . . ?
N5 C46 C57 112.4(5) . . ?
C57 C46 C3 121.8(5) . . ?
C52 C49 C29 120.2(5) . . ?
N3 C52 C49 120.6(5) . . ?
C59 C53 C38 119.6(6) . . ?
C21 C54 C24 120.4(5) . . ?
C59 C56 C13 120.4(5) . . ?
N6 C57 C15 125.8(5) . . ?
N6 C57 C46 113.5(5) . . ?
C46 C57 C15 120.7(5) . . ?
N4 C58 C60 117.4(6) . . ?
C64 C58 N4 122.5(7) . . ?
C64 C58 C60 120.1(7) . . ?
C53 C59 C56 120.7(6) . . ?
C63 C60 C58 122.4(8) . . ?
C62 C61 C64 118.7(8) . . ?
C63 C62 C61 126.4(8) . . ?
C62 C63 C60 116.0(8) . . ?
C58 C64 C61 116.3(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
